1XUT
Solution structure of TACI-CRD2
SOLUTION NMR
| NMR Experiment | ||||||||
|---|---|---|---|---|---|---|---|---|
| Experiment | Type | Sample Contents | Solvent | Ionic Strength | pH | Pressure | Temperature (K) | Spectrometer |
| 1 | 3D_15N-SEPARATED_NOESY | 0.8-1.0 MM TACI_D2 UNIFORMLY ENRICHED WITH 15N & 13C, 50 MM SODIUM PHOSPHATE, 150 MM SODIUM CHLORIDE, 1 MM SODIUM AZIDE,DIOXANE, 10% DEUTERIUM OXIDE; 0.8-1.0 MM TACI_D2 UNIFORMLY ENRICHED WITH 15N & 13C, 50 MM SODIUM PHOSPHATE, 150 MM SODIUM CHLORIDE, 1 MM SODIUM AZIDE,DIOXANE, 10% DEUTERIUM OXIDE | 200 mM | 7.2 | AMBIENT | 290 | ||
| 2 | 3D_ 13C-SEPARATED_NOESY | 0.8-1.0 MM TACI_D2 UNIFORMLY ENRICHED WITH 15N & 13C, 50 MM SODIUM PHOSPHATE, 150 MM SODIUM CHLORIDE, 1 MM SODIUM AZIDE,DIOXANE, 10% DEUTERIUM OXIDE; 0.8-1.0 MM TACI_D2 UNIFORMLY ENRICHED WITH 15N & 13C, 50 MM SODIUM PHOSPHATE, 150 MM SODIUM CHLORIDE, 1 MM SODIUM AZIDE,DIOXANE, 10% DEUTERIUM OXIDE | 200 mM | 7.2 | AMBIENT | 290 | ||
| 3 | 2D NOESY | 0.8-1.0 MM TACI_D2 UNIFORMLY ENRICHED WITH 15N & 13C, 50 MM SODIUM PHOSPHATE, 150 MM SODIUM CHLORIDE, 1 MM SODIUM AZIDE,DIOXANE, 10% DEUTERIUM OXIDE; 0.8-1.0 MM TACI_D2 UNIFORMLY ENRICHED WITH 15N & 13C, 50 MM SODIUM PHOSPHATE, 150 MM SODIUM CHLORIDE, 1 MM SODIUM AZIDE,DIOXANE, 10% DEUTERIUM OXIDE | 200 mM | 7.2 | AMBIENT | 290 | ||
| 4 | 3D HNHB | 0.8-1.0 MM TACI_D2 UNIFORMLY ENRICHED WITH 15N & 13C, 50 MM SODIUM PHOSPHATE, 150 MM SODIUM CHLORIDE, 1 MM SODIUM AZIDE,DIOXANE, 10% DEUTERIUM OXIDE; 0.8-1.0 MM TACI_D2 UNIFORMLY ENRICHED WITH 15N & 13C, 50 MM SODIUM PHOSPHATE, 150 MM SODIUM CHLORIDE, 1 MM SODIUM AZIDE,DIOXANE, 10% DEUTERIUM OXIDE | 200 mM | 7.2 | AMBIENT | 290 | ||
| NMR Spectrometer Information | |||
|---|---|---|---|
| Spectrometer | Manufacturer | Model | Field Strength |
| 1 | Bruker | DRX | 600 |
| 2 | Bruker | DRX | 800 |
| NMR Refinement | ||
|---|---|---|
| Method | Details | Software |
| THE FINAL STRUCTURES WERE CALCULATED USING THE PROGRAM CNX (VERSION 2002; ACCELRYS, SAN DIEGO, CA). | 100 STRUCTURES WERE CALCULATED USING TORSION ANGLE DYNAMICS FOLLOWED BY CARTESION DYNAMICS AND MINIMIZATION. THE 20 STRUCTURES WITH THE LOWEST RESTRAINT VIOLATION ENERGY WERE CHOSEN TO REPRESENT THE SOLUTION STRUCTURE. | TALOS |
| NMR Ensemble Information | |
|---|---|
| Conformer Selection Criteria | structures with the least restraint violations |
| Conformers Calculated Total Number | 100 |
| Conformers Submitted Total Number | 20 |
| Representative Model | 1 (n/a) |
| Additional NMR Experimental Information | |
|---|---|
| Details | ALL NMR DATA WERE PROCESSED USING FELIX (VERSION 2000.1; ACCELRYS, SAN DIEGO, CA) AND ANALYZED USING SPARKY (VERSION 3.11; GODDARD & KNELLER, UNIVERSITY OF CALIFORNIA, SAN FRANCISCO, CA). NOE ASSIGNMENTS WERE OBTAINED USING CANDID (HERRMANN ET AL., 2002). LOOSE BACKBONE DIGHEDRAL ANGLE RESTRAINTS WERE OBTAINED FROM ANALYSIS OF BACKBONE CHEMICAL SHIFTS WITH THE PROGRAM TALOS (CORNILESCU ET AL., 1999). |
| Computation: NMR Software | ||||
|---|---|---|---|---|
| # | Classification | Version | Software Name | Author |
| 1 | refinement | TALOS | 2002 | CORNILESCU ET AL, 1999 |
| 2 | refinement | CNX | 2002 | ACCELRYS, SAN DIEGO, CA |
| 3 | structure solution | Felix | 2000.1 | |
| 4 | structure solution | Sparky | 3.11 | |
| 5 | structure solution | XwinNMR | 3.5 | |
| 6 | structure solution | CYANA | 1.1 | |
